Molecule card · MolClass #14414
3069714
3069714: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 14414
- InChIKey
- HKZNBMXRMKIKFF-NRFANRHFSA-N
- Canonical SMILES
- C=CCC(OC(=O)Nc1ccc(cc1)OC)c3ccc(O)c2ccccc23
- Standard InChI
- InChI=1S/C22H21NO4/c1-3-6-21(19-13-14-20(24)18-8-5-4-7-17(18)19)27-22(25)23-15-9-11-16(26-2)12-10-15/h3-5,7-14,21,24H,1,6H2,2H3,(H,23,25)/t21-/m0/s1
- Stored Murcko scaffold
- O([CH]Nc1ccccc1)Cc2cccc3ccccc32
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.407 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.019
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Auto-fluorescence Prediction
Dataset #13 · 3069714